All Stories

  1. Assessing Molecular Dynamics in Predicting Aptamer–Ligand Binding Thermodynamics: Insights from the OTA Binding Aptamers

    Article • Journal of Chemical Information and Modeling, April 2026, American Chemical Society (ACS)

    Marco D'Abramo

  2. Self-Assembled Supramolecular Chiral Complexes of Alginate and Cyanidin-3-O-Glucoside: Insights into the Molecular Basis of Assembly Formation

    Article • January 2026, Elsevier

    Marco D'Abramo

  3. On the self-assembly of Porphyrins and Bile Salts: the supramolecular chiral induction by steroidal surfactants

    Article • January 2026, Elsevier

    Marco D'Abramo

  4. Modeling the UV absorption spectrum of the hydroxyl anion in water

    Article • Journal of Molecular Liquids, November 2025, Elsevier

    Marco D'Abramo

  5. Mechanism-Driven Features Enable Asn Deamidation Reactivity Prediction via Machine Learning Methods

    Article • Journal of Chemical Information and Modeling, September 2025, American Chemical Society (ACS)

    Marco D'Abramo

  6. Theoretical Modeling of the Redox Thermodynamics of Nucleic Acid Building Blocks in the Condensed Phase

    Article • The Journal of Physical Chemistry B, August 2025, American Chemical Society (ACS)

    Marco D'Abramo

  7. Dissecting Methionine Oxidation by Hydrogen Peroxide in Proteins: Thermodynamics, Kinetics, and Susceptibility Descriptors

    Article • Journal of Chemical Information and Modeling, January 2025, American Chemical Society (ACS)

    Marco D'Abramo

  8. Modulating Charge Transfer Kinetics along Poly Adenine: Chemical Modifications, Temperature, and Conformational Effects

    Article • Journal of Chemical Theory and Computation, January 2025, American Chemical Society (ACS)

    Marco D'Abramo

  9. Cyclodextrin-based nanosponge co-delivery of doxorubicin and EMD: synergistic anticancer activity with improved selectivity toward cancer cells

    Article • RSC Pharmaceutics, January 2025, Royal Society of Chemistry

    Marco D'Abramo

  10. Theoretical Insights into MutY Glycosylase DNA Repair Mechanism

    Article • Biochemistry, July 2024, American Chemical Society (ACS)

    Marco D'Abramo

  11. A spectroscopic and structural study on the solvent-promoted stereospecific self-assembly of new Porphyrin-Bile Salt conjugates

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, July 2024, Elsevier

    Marco D'Abramo

  12. Unveiling the Cleavage Mechanism of an RNA Model Compound on the whole pH Scale: Computations Meet Experiments in the Determination of Reaction Rates

    Article • ChemPhysChem, May 2024, Wiley

    Marco D'Abramo

  13. A finely balanced order–disorder equilibrium sculpts the folding–binding landscape of an antibiotic sequestering protein

    Article • Proceedings of the National Academy of Sciences, May 2024, Proceedings of the National Academy of Sciences

    Dr Athi N Naganathan, Marco D'Abramo

  14. A Theoretical‐Computational Study of Phosphodiester Bond Cleavage Kinetics as a Function of the Temperature

    Article • ChemPhysChem, March 2024, Wiley

    Marco D'Abramo

  15. Modeling the temperature dependence of the fluorescence properties of Indole in aqueous solution

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2024, Elsevier

    Marco D'Abramo

  16. Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical–Computational Study

    Article • The Journal of Physical Chemistry B, October 2023, American Chemical Society (ACS)

    Marco D'Abramo

  17. ERAP1 and ERAP2 Haplotypes Influence Suboptimal HLA-B*27:05-Restricted Anti-Viral CD8+ T Cell Responses Cross-Reactive to Self-Epitopes

    Article • International Journal of Molecular Sciences, August 2023, MDPI AG

    Marco D'Abramo

  18. Unveiling the Excited State Dynamics of Indole in Solution

    Article • Journal of Chemical Theory and Computation, June 2023, American Chemical Society (ACS)

    Marco D'Abramo

  19. Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis

    Article • Molecules, February 2023, MDPI AG

    Marco D'Abramo

  20. Effect of Salts on the Conformational Dynamics of the Cytochrome P450 OleP

    Article • Molecules, January 2023, MDPI AG

    Marco D'Abramo

  21. A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole

    Article • Molecules, November 2022, MDPI AG

    Marco D'Abramo

  22. Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense

    Article • International Journal of Molecular Sciences, November 2022, MDPI AG

    Marco D'Abramo

  23. PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method

    Article • Journal of Chemical Theory and Computation, November 2022, American Chemical Society (ACS)

    Marco D'Abramo

  24. Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases

    Article • Molecules, November 2022, MDPI AG

    Marco D'Abramo

  25. Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study

    Article • Molecules, September 2022, MDPI AG

    Marco D'Abramo

  26. Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs

    Article • Journal of Chemical Information and Modeling, August 2022, American Chemical Society (ACS)

    Marco D'Abramo

  27. Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations

    Article • The Journal of Physical Chemistry B, June 2022, American Chemical Society (ACS)

    Marco D'Abramo

  28. Computational Modeling of the Thermodynamics of the Mesophilic and Thermophilic Mutants of Trp-Cage Miniprotein

    Article • ACS Omega, April 2022, American Chemical Society (ACS)

    Marco D'Abramo

  29. The Full Model of the pMHC-TCR-CD3 Complex: A Structural and Dynamical Characterization of Bound and Unbound States

    Article • Cells, February 2022, MDPI AG

    Marco D'Abramo

  30. Theoretical Modeling of Redox Potentials of Biomolecules

    Article • Molecules, February 2022, MDPI AG

    Marco D'Abramo

  31. Absorption behavior of doxorubicin hydrochloride in visible region in different environments: a combined experimental and computational study

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Marco D'Abramo

  32. Complexation and organization of doxorubicin on polystyrene sulfonate chains: impacts on doxorubicin dimerization and quenching

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Marco D'Abramo

  33. Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics

    Article • Biomolecules, December 2021, MDPI AG

    Marco D'Abramo

  34. Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States

    Article • Journal of Chemical Information and Modeling, August 2021, American Chemical Society (ACS)

    Marco D'Abramo

  35. Modelling the Activation Pathways in Full-Length Src Kinase

    Article • Biophysica, June 2021, MDPI AG

    Marco D'Abramo

  36. Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution

    Article • Journal of Chemical Theory and Computation, February 2021, American Chemical Society (ACS)

    Marco D'Abramo

  37. Insights into the Interaction Mechanism of DTP3 with MKK7 by Using STD-NMR and Computational Approaches

    Article • Biomedicines, December 2020, MDPI AG

    Marco D'Abramo

  38. The full model of the pMHC-TCR-CD3 complex: a structural and kinetics characterization

    Article • November 2020, Cold Spring Harbor Laboratory Press

    Marco D'Abramo

  39. Molecular Dynamics Simulations Reveal Canonical Conformations in Different pMHC/TCR Interactions

    Article • Cells, April 2020, MDPI AG

    Marco D'Abramo

  40. Quantitative Characterization of Binding Pockets and Binding Complementarity by Means of Zernike Descriptors

    Article • Journal of Chemical Information and Modeling, February 2020, American Chemical Society (ACS)

    Marco D'Abramo

  41. EBV, CD8 and Ankylosing spondylitis

    Article • Cells, June 2019, MDPI AG

    Marco D'Abramo, Professor Rosa Sorrentino

  42. Evolutionary Modes in Protein Observable Space: The Case of Thioredoxins

    Article • Journal of Molecular Evolution, May 2019, Springer Science + Business Media

    Marco D'Abramo

  43. On the activation and deactivation pathways of the Lck kinase domain: a computational study

    Article • Journal of Computer-Aided Molecular Design, May 2019, Springer Science + Business Media

    Marco D'Abramo

  44. Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Marco D'Abramo

  45. Efficient and Accurate Modeling of Conformational Transitions in Proteins: The Case of c-Src Kinase

    Article • The Journal of Physical Chemistry B, September 2018, American Chemical Society (ACS)

    Marco D'Abramo

  46. Understanding the indirect DNA read-out specificity of I-CreI Meganuclease

    Article • Scientific Reports, July 2018, Springer Science + Business Media

    Marco D'Abramo

  47. A Stereochemically Driven Supramolecular Polymerisation

    Article • Chemistry - A European Journal, May 2018, Wiley

    Marco D'Abramo, Professor Gerardo Palazzo

  48. 2-(Hydroxyimino)aldehydes: Photo- and Physicochemical Properties of a Versatile Functional Group for Monomer Design

    Article • Chemistry - A European Journal, May 2018, Wiley

    Marco D'Abramo

  49. Fluorescence and computational studies of thymidine phosphorylase affinity toward lipidated 5-FU derivatives

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2018, Elsevier

    Marco D'Abramo

  50. Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI

    Article • Journal of Computer-Aided Molecular Design, November 2017, Springer Science + Business Media

    Marco D'Abramo

  51. Density discriminates between thermophilic and mesophilic proteins

    Article • Journal of Biomolecular Structure and Dynamics, October 2017, Taylor & Francis

    Marco D'Abramo

  52. Effect of DNA on the conformational dynamics of the endonucleases I-DmoI as provided by molecular dynamics simulations

    Article • Biopolymers, September 2016, Wiley

    Marco D'Abramo

  53. Equilibrium between 5- and 6-Fold Coordination in the First Hydration Shell of Cu(II)

    Article • The Journal of Physical Chemistry A, May 2016, American Chemical Society (ACS)

    Marco D'Abramo

  54. Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment

    Article • Theoretical Chemistry Accounts, April 2016, Springer Science + Business Media

    Marco D'Abramo

  55. Kinetics and mechanistic study of competitive inhibition of thymidine phosphorylase by 5-fluoruracil derivatives

    Article • Colloids and Surfaces B Biointerfaces, April 2016, Elsevier

    Marco D'Abramo

  56. Key Players in I-DmoI Endonuclease Catalysis Revealed from Structure and Dynamics

    Article • ACS Chemical Biology, March 2016, American Chemical Society (ACS)

    Marco D'Abramo

  57. Role of the hydrophilic spacer of glucosylated amphiphiles included in liposome formulations in the recognition of Concanavalin A

    Article • Colloids and Surfaces B Biointerfaces, December 2015, Elsevier

    Marco D'Abramo

  58. The p53 tetramer shows an induced-fit interaction of the C-terminal domain with the DNA-binding domain

    Article • Oncogene, October 2015, Springer Science + Business Media

    Marco D'Abramo

  59. Theoretical calculation of the pyrene emission properties in different solvents

    Article • Chemical Physics Letters, October 2015, Elsevier

    Marco D'Abramo

  60. Engineering a Nickase on the Homing Endonuclease I-DmoI Scaffold

    Article • Journal of Biological Chemistry, June 2015, American Society for Biochemistry & Molecular Biology (ASBMB)

    Marco D'Abramo

  61. Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins

    Article • PLOS One, March 2015, PLOS

    Marco D'Abramo

  62. In silico characterization of protein partial molecular volumes and hydration shells

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Marco D'Abramo

  63. Modeling conformational transitions in kinases by molecular dynamics simulations: achievements, difficulties, and open challenges

    Article • Frontiers in Genetics, May 2014, Frontiers

    Marco D'Abramo

  64. Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: Explicit treatment of the vibronic transitions

    Article • The Journal of Chemical Physics, April 2014, American Institute of Physics

    Marco D'Abramo

  65. Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Marco D'Abramo

  66. Molecular mechanisms of activation in CDK2

    Article • Journal of Biomolecular Structure and Dynamics, October 2013, Taylor & Francis

    Marco D'Abramo

  67. Molecular dynamics of the full-length p53 monomer

    Article • Cell Cycle, September 2013, Taylor & Francis

    Marco D'Abramo

  68. On the Nature of DNA Hyperchromic Effect

    Article • The Journal of Physical Chemistry B, July 2013, American Chemical Society (ACS)

    Marco D'Abramo

  69. Non-specific protein–DNA interactions control I-CreI target binding and cleavage

    Article • Nucleic Acids Research, April 2012, Oxford University Press (OUP)

    Marco D'Abramo

  70. Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-γ

    Article • Angewandte Chemie, December 2011, Wiley

    Marco D'Abramo

  71. Effects of local electric fields on the redox free energy of single stranded DNA

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Marco D'Abramo

  72. Comparing the Efficiency of Biased and Unbiased Molecular Dynamics in Reconstructing the Free Energy Landscape of Met-Enkephalin

    Article • Journal of Chemical Theory and Computation, December 2010, American Chemical Society (ACS)

    Marco D'Abramo

  73. MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories

    Article • Structure, November 2010, Elsevier

    Professor Josep Ll. Gelpi, Dr Alberto Perez, Marco D'Abramo

  74. Structural Characterization of Protein–Protein Complexes by Integrating Computational Docking with Small-angle Scattering Data

    Article • Journal of Molecular Biology, October 2010, Elsevier

    Marco D'Abramo

  75. Molecular basis of engineered meganuclease targeting of the endogenous human RAG1 locus

    Article • Nucleic Acids Research, September 2010, Oxford University Press (OUP)

    Marco D'Abramo

  76. Kinetics of Carbon Monoxide Migration and Binding in Solvated Myoglobin as Revealed by Molecular Dynamics Simulations and Quantum Mechanical Calculations

    Article • The Journal of Physical Chemistry B, December 2009, American Chemical Society (ACS)

    Marco D'Abramo

  77. On the Use of low-resolution Data to Improve Structure Prediction of Proteins and Protein Complexes

    Article • Journal of Chemical Theory and Computation, November 2009, American Chemical Society (ACS)

    Marco D'Abramo

  78. Theoretical Characterization of the Dynamical Behavior and Transport Properties of α,γ-Peptide Nanotubes in Solution

    Article • Journal of the American Chemical Society, November 2009, American Chemical Society (ACS)

    Marco D'Abramo

  79. FlexServ: an integrated tool for the analysis of protein flexibility

    Article • Bioinformatics, May 2009, Oxford University Press (OUP)

    Marco D'Abramo

  80. Theoretical characterization of electronic states in interacting chemical systems

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Marco D'Abramo

  81. Charge transfer equilibria of aqueous single stranded DNA

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Marco D'Abramo

  82. What can we learn by comparing experimental and theoretical-computational X-ray scattering data?

    Article • Journal of Molecular Liquids, January 2009, Elsevier

    Marco D'Abramo

  83. Mixed Quantum-Classical Methods for Molecular Simulations of Biochemical Reactions With Microwave Fields: The Case Study of Myoglobin

    Article • IEEE Transactions on Microwave Theory and Techniques, November 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Marco D'Abramo

  84. Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: Comparison with recent experimental data

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Marco D'Abramo

  85. Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

    Article • Theoretical Chemistry Accounts, January 2008, Springer Science + Business Media

    Marco D'Abramo

  86. Theoretical prediction of thermodynamic equilibrium constants of chemical reactions in water

    Article • Journal of Molecular Structure THEOCHEM, June 2007, Elsevier

    Marco D'Abramo

  87. Theoretical study of intramolecular charge transfer in π-conjugated oligomers

    Article • Chemical Physics Letters, February 2007, Elsevier

    Marco D'Abramo

  88. Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin

    Article • Theoretical Chemistry Accounts, January 2007, Springer Science + Business Media

    Marco D'Abramo

  89. On the importance of configurational sampling in theoretical calculation of electronic properties of complex molecular systems: Acetone in water

    Article • Chemical Physics Letters, June 2006, Elsevier

    Marco D'Abramo

  90. Conformational behavior of temporin A and temporin L in aqueous solution: A computational/experimental study

    Article • Biopolymers, February 2006, Wiley

    Marco D'Abramo

  91. Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Marco D'Abramo, Dr Costantino Zazza

  92. Myoglobin as a Case Study for Molecular Simulations in the Presence of a Microwave Electromagnetic Field

    Article • January 2006, Institute of Electrical & Electronics Engineers (IEEE)

    Marco D'Abramo

  93. Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde

    Article • Journal of Physical Organic Chemistry, January 2006, Wiley

    Marco D'Abramo

  94. Theoretical Characterization of α-Helix and β-Hairpin Folding Kinetics

    Article • Journal of the American Chemical Society, October 2005, American Chemical Society (ACS)

    Marco D'Abramo

  95. Ground and excited electronic state thermodynamics of aqueous carbon monoxide: A theoretical study

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Marco D'Abramo

  96. Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Marco D'Abramo

  97. Characterization of liquid behaviour by means of local density fluctuations

    Article • Journal of Molecular Liquids, March 2005, Elsevier

    Marco D'Abramo, Danilo Roccatano

  98. Calculation of the optical rotatory dispersion of solvated alanine by means of the perturbed matrix method

    Article • Chemical Physics Letters, February 2005, Elsevier

    Marco D'Abramo

  99. Theoretical Characterisation of the Electronic Excitation in Liquid Water

    Article • ChemPhysChem, January 2005, Wiley

    Marco D'Abramo

  100. Theoretical Study of the Thermodynamics of a Solvated Peptide: Contryphan Vn

    Article • Physica Scripta, January 2005, Institute of Physics Publishing

    Marco D'Abramo

  101. On the use of the quasi-Gaussian entropy theory in the study of simulated dilute solutions

    Article • The Journal of Chemical Physics, March 2004, American Institute of Physics

    Marco D'Abramo

  102. Electronic properties of formaldehyde in water: a theoretical study

    Article • Chemical Physics Letters, November 2003, Elsevier

    Marco D'Abramo, Dr Costantino Zazza

  103. Statistical Mechanics and Thermodynamics of Simulated Ionic Solutions

    Article • The Journal of Physical Chemistry B, November 2002, American Chemical Society (ACS)

    Marco D'Abramo